FMO DATABASE

FMODB ID: GYQ61

Calculation Name: 1E5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E5R

Chain ID: A

ChEMBL ID:

UniProt ID: O09345

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3733511.092321
FMO2-HF: Nuclear repulsion	3626721.621772
FMO2-HF: Total energy	-106789.47055
FMO2-MP2: Total energy	-107105.412575

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-22.95	-15.212	16.413	-9.69	-14.459	-0.085

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	0.039	0.010	2.740	-3.502	-0.595	0.465	-1.562	-1.811	-0.005
4	A	4	HIS	1	0.776	0.872	2.336	-0.815	0.172	1.131	-0.505	-1.614	0.001
5	A	5	ILE	0	0.015	0.016	7.016	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.007	-0.004	5.524	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.035	0.021	9.014	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.789	0.883	12.668	0.154	0.154	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.017	0.040	16.068	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.847	-0.923	19.110	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.010	-0.010	21.731	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.810	-0.906	24.508	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.069	0.017	28.052	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.065	-0.034	29.725	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.761	0.829	28.038	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.027	0.027	25.379	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.035	-0.017	29.078	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.034	-0.011	31.728	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.742	-0.907	28.482	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.040	-0.006	26.023	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.007	29.405	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.023	-0.002	30.106	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	-0.012	25.313	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.003	0.001	29.158	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.056	-0.031	30.958	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.041	-0.007	29.558	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.015	-0.010	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.087	-0.028	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.002	-0.011	28.999	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.921	-0.961	30.121	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.933	-0.968	23.765	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.916	-0.941	26.481	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.066	-0.055	25.981	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.927	-0.951	28.011	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.879	-0.909	22.269	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.066	-0.054	22.024	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.006	-0.019	22.562	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.116	-0.057	23.750	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.025	-0.003	25.575	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.019	0.022	26.920	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.044	0.018	22.843	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.808	0.909	24.182	0.060	0.060	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.050	0.025	19.475	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.019	0.024	23.520	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.028	-0.020	22.773	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	-0.052	22.498	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.052	0.013	21.079	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.016	0.035	20.896	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.018	-0.008	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	68	PRO	0	0.044	0.010	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.011	0.029	25.795	0.005	0.005	0.000	0.000	0.000	0.000
52	A	70	ALA	0	-0.004	-0.007	28.201	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.035	0.015	27.757	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.007	0.004	26.032	0.000	0.000	0.000	0.000	0.000	0.000
55	A	73	GLU	-1	-0.821	-0.887	28.648	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	74	HIS	0	-0.070	-0.015	31.844	0.003	0.003	0.000	0.000	0.000	0.000
57	A	75	VAL	0	-0.039	-0.018	31.359	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.030	0.017	28.919	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	77	TYR	0	0.101	0.082	25.099	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.035	-0.008	23.180	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.868	0.919	23.155	0.072	0.072	0.000	0.000	0.000	0.000
62	A	80	GLU	-1	-0.816	-0.830	24.212	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	81	ILE	0	0.004	0.017	19.746	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.047	-0.044	18.396	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	83	THR	0	-0.082	-0.065	19.630	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.073	-0.045	21.009	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.015	-0.008	15.085	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.004	-0.021	12.164	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.798	-0.879	14.973	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	88	GLY	0	-0.010	-0.048	15.687	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	89	THR	0	-0.109	-0.054	16.993	0.007	0.007	0.000	0.000	0.000	0.000
72	A	90	HIS	0	0.059	0.036	11.677	0.019	0.019	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.025	0.023	14.420	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.030	-0.018	14.657	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	93	MET	0	-0.001	-0.023	16.455	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.010	0.012	16.905	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.842	0.921	18.614	0.124	0.124	0.000	0.000	0.000	0.000
78	A	96	SER	0	0.039	0.028	19.555	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.907	0.928	15.179	0.171	0.171	0.000	0.000	0.000	0.000
80	A	98	ASN	0	-0.010	0.002	20.960	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	99	LEU	0	0.004	0.001	19.807	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	100	LYS	1	0.855	0.947	23.511	0.041	0.041	0.000	0.000	0.000	0.000
83	A	101	ASN	0	-0.009	-0.002	26.588	0.000	0.000	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.045	0.022	24.078	0.004	0.004	0.000	0.000	0.000	0.000
85	A	103	ILE	0	-0.043	-0.016	19.823	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.015	0.031	16.888	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.002	-0.007	18.083	0.004	0.004	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.024	0.009	14.783	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	107	HIS	1	0.831	0.929	13.333	0.104	0.104	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.886	0.960	9.295	-0.372	-0.372	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.869	-0.940	9.793	-0.269	-0.269	0.000	0.000	0.000	0.000
92	A	110	PHE	0	0.001	0.006	9.559	0.077	0.077	0.000	0.000	0.000	0.000
93	A	119	ARG	1	0.854	0.933	6.731	0.158	0.158	0.000	0.000	0.000	0.000
94	A	120	TYR	0	-0.059	-0.054	7.796	0.211	0.211	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.016	-0.009	3.799	-0.789	-0.323	0.054	-0.092	-0.428	0.000
96	A	122	ARG	1	0.831	0.900	7.402	0.176	0.176	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.065	-0.042	8.475	0.015	0.015	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.021	-0.033	10.886	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	125	MET	0	0.028	0.035	13.357	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.029	0.007	16.378	0.009	0.009	0.000	0.000	0.000	0.000
101	A	127	LEU	0	0.000	-0.031	18.982	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.802	-0.867	22.286	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.912	-0.963	22.797	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.025	-0.007	23.193	0.009	0.009	0.000	0.000	0.000	0.000
105	A	131	PRO	0	0.020	-0.012	23.165	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	132	LEU	0	-0.047	-0.018	23.849	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	ALA	0	0.001	0.010	21.079	0.004	0.004	0.000	0.000	0.000	0.000
108	A	134	PHE	0	-0.040	-0.019	17.984	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	135	HIS	0	0.015	-0.004	13.369	0.008	0.008	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.006	-0.010	13.215	0.016	0.016	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.013	-0.009	6.394	0.176	0.176	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.764	-0.854	6.600	1.095	1.095	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.877	-0.937	9.674	0.703	0.703	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.052	-0.027	9.322	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	141	VAL	0	0.024	0.014	12.130	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.025	-0.013	10.755	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.875	0.931	14.486	0.084	0.084	0.000	0.000	0.000	0.000
118	A	144	MET	0	-0.045	0.002	11.901	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	ARG	1	0.818	0.886	16.231	0.143	0.143	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.016	-0.015	18.200	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	147	GLY	0	0.039	0.031	19.105	0.002	0.002	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.809	-0.876	14.175	-0.176	-0.176	0.000	0.000	0.000	0.000
123	A	149	ILE	0	0.006	0.010	11.347	0.008	0.008	0.000	0.000	0.000	0.000
124	A	150	TRP	0	-0.006	-0.031	8.800	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	151	PHE	0	0.027	0.024	2.311	-0.511	0.919	4.348	-1.429	-4.349	-0.011
126	A	152	LEU	0	-0.066	-0.052	6.209	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.806	-0.901	1.951	-15.211	-15.198	9.494	-5.015	-4.492	-0.057
128	A	154	ALA	0	0.030	0.012	4.610	0.801	0.874	-0.001	-0.016	-0.055	0.000
129	A	155	ALA	0	-0.015	-0.015	4.575	0.442	0.498	-0.001	-0.001	-0.053	0.000
130	A	156	THR	0	-0.046	-0.027	3.578	0.161	0.428	0.008	-0.073	-0.202	0.000
131	A	157	VAL	0	-0.024	-0.024	6.428	-0.287	-0.287	0.000	0.000	0.000	0.000
132	A	158	HIS	1	0.795	0.912	8.213	0.364	0.364	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.022	0.002	10.994	0.031	0.031	0.000	0.000	0.000	0.000
134	A	160	ALA	0	0.004	-0.001	14.327	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.014	-0.010	16.844	0.019	0.019	0.000	0.000	0.000	0.000
136	A	162	ASN	0	0.001	-0.017	20.376	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	163	PHE	0	-0.044	-0.024	22.067	0.007	0.007	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.031	-0.001	26.200	0.004	0.004	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.880	-0.942	27.948	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	166	ILE	0	-0.008	-0.008	27.766	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	167	SER	0	-0.063	-0.055	26.941	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.959	0.961	18.548	0.106	0.106	0.000	0.000	0.000	0.000
143	A	169	GLN	0	0.032	0.049	22.013	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.013	-0.012	18.057	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	171	LEU	0	0.004	0.011	18.190	0.007	0.007	0.000	0.000	0.000	0.000
146	A	172	CYS	0	-0.060	-0.021	14.683	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.060	0.029	14.142	0.014	0.014	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.700	-0.781	11.707	-0.291	-0.291	0.000	0.000	0.000	0.000
149	A	175	PHE	0	-0.028	-0.031	10.089	0.026	0.026	0.000	0.000	0.000	0.000
150	A	176	ALA	0	-0.005	0.006	10.937	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	177	PHE	0	0.050	0.008	9.172	0.022	0.022	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.899	-0.939	11.054	-0.168	-0.168	0.000	0.000	0.000	0.000
153	A	179	GLY	0	-0.032	-0.049	11.964	0.021	0.021	0.000	0.000	0.000	0.000
154	A	180	PRO	0	-0.118	-0.060	8.789	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.032	0.043	5.699	-0.008	0.071	-0.001	-0.007	-0.070	0.000
156	A	182	ASP	-1	-0.814	-0.882	5.897	-1.207	-1.207	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.761	-0.865	2.626	-4.657	-3.197	0.916	-0.990	-1.385	-0.013
158	A	184	LYS	1	0.835	0.897	5.542	1.122	1.122	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.896	-0.940	8.796	-0.271	-0.271	0.000	0.000	0.000	0.000
160	A	186	ILE	0	-0.011	0.003	8.235	0.065	0.065	0.000	0.000	0.000	0.000
161	A	187	PHE	0	-0.039	-0.033	9.631	0.038	0.038	0.000	0.000	0.000	0.000
162	A	188	ALA	0	0.029	0.042	13.408	0.001	0.001	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.851	-0.902	16.923	-0.176	-0.176	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.012	-0.025	14.467	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	191	THR	0	-0.100	-0.076	14.784	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	192	LEU	0	-0.016	-0.019	15.570	0.000	0.000	0.000	0.000	0.000	0.000
167	A	193	TYR	0	-0.121	-0.050	5.881	0.056	0.056	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.030	-0.011	11.858	0.011	0.011	0.000	0.000	0.000	0.000
169	A	195	PRO	0	-0.007	-0.014	7.890	0.045	0.045	0.000	0.000	0.000	0.000
170	A	196	GLY	0	-0.015	-0.002	9.510	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.039	-0.005	12.090	0.056	0.056	0.000	0.000	0.000	0.000
172	A	198	THR	0	-0.004	-0.003	12.812	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.017	0.008	11.728	0.011	0.011	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.858	-0.916	14.282	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.049	-0.036	12.317	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.001	-0.001	16.380	0.014	0.014	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.930	-0.949	18.962	0.043	0.043	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.811	0.906	15.348	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.899	0.955	22.091	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	206	PRO	0	0.094	0.036	23.550	0.010	0.010	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.026	0.020	22.880	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	208	THR	0	-0.018	-0.019	24.745	0.010	0.010	0.000	0.000	0.000	0.000
183	A	209	ALA	0	0.087	0.028	27.890	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.846	-0.904	29.472	0.066	0.066	0.000	0.000	0.000	0.000
185	A	211	HIS	0	0.041	0.023	26.456	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	212	ARG	1	0.806	0.879	23.746	-0.156	-0.156	0.000	0.000	0.000	0.000
187	A	213	ARG	1	0.922	0.955	28.456	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	214	ARG	1	0.811	0.883	31.077	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	215	ILE	0	0.006	0.042	25.874	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	216	LEU	0	0.025	0.008	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.052	-0.027	31.396	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	218	LEU	0	0.019	0.003	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	219	GLY	0	-0.003	-0.006	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	220	GLN	0	-0.103	-0.065	34.338	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.032	-0.013	35.116	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	222	ILE	0	-0.055	-0.009	30.450	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.876	-0.930	34.692	0.031	0.031	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.817	0.855	34.305	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	225	GLU	-1	-0.900	-0.960	34.132	0.025	0.025	0.000	0.000	0.000	0.000
200	A	226	ASN	0	-0.040	-0.010	33.756	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	PHE	0	0.042	0.008	27.256	0.002	0.002	0.000	0.000	0.000	0.000
202	A	228	ARG	1	0.940	0.972	27.846	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.867	-0.939	27.633	0.018	0.018	0.000	0.000	0.000	0.000
204	A	230	ILE	0	0.000	-0.007	28.175	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	LEU	0	0.045	0.040	21.877	0.006	0.006	0.000	0.000	0.000	0.000
206	A	232	PHE	0	0.043	0.019	23.540	0.004	0.004	0.000	0.000	0.000	0.000
207	A	233	LEU	0	-0.065	-0.023	24.582	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	234	LEU	0	-0.003	-0.013	23.809	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	SER	0	0.000	-0.022	20.205	0.010	0.010	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.939	0.975	20.056	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	237	VAL	0	-0.046	-0.014	22.292	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	238	HIS	0	0.045	0.051	16.367	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	239	TYR	0	0.057	0.009	16.356	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.924	0.972	19.995	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	241	TYR	0	-0.058	-0.049	22.209	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.864	-0.931	18.339	0.172	0.172	0.000	0.000	0.000	0.000
217	A	243	VAL	0	-0.018	-0.006	18.883	0.011	0.011	0.000	0.000	0.000	0.000
218	A	244	HIS	0	0.034	0.019	10.842	-0.160	-0.160	0.000	0.000	0.000	0.000
219	A	245	PRO	0	0.054	0.009	13.164	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	246	SER	0	0.049	0.019	13.482	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	247	GLU	-1	-0.772	-0.881	16.124	0.186	0.186	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.075	-0.037	18.838	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.034	-0.063	16.750	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	250	ASP	-1	-0.878	-0.930	20.225	0.214	0.214	0.000	0.000	0.000	0.000
225	A	251	TRP	0	-0.056	-0.048	21.690	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	252	LEU	0	0.010	0.014	24.258	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	253	ILE	0	0.011	0.017	23.264	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.842	-0.899	26.299	0.126	0.126	0.000	0.000	0.000	0.000
229	A	255	ILE	0	-0.026	-0.006	27.735	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	256	SER	0	0.017	-0.021	29.083	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.808	0.898	28.173	-0.114	-0.114	0.000	0.000	0.000	0.000
232	A	258	GLN	0	-0.097	-0.042	32.948	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	259	ALA	0	0.034	0.025	34.464	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	260	GLY	0	-0.046	-0.007	36.172	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	261	ASP	-1	-0.756	-0.841	35.316	0.042	0.042	0.000	0.000	0.000	0.000
236	A	262	GLU	-1	-0.800	-0.898	34.246	0.053	0.053	0.000	0.000	0.000	0.000
237	A	263	LYS	1	0.820	0.882	33.480	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	264	MET	0	0.013	0.034	31.217	0.000	0.000	0.000	0.000	0.000	0.000
239	A	265	VAL	0	0.002	-0.002	29.665	0.005	0.005	0.000	0.000	0.000	0.000
240	A	266	VAL	0	-0.006	0.005	28.407	0.007	0.007	0.000	0.000	0.000	0.000
241	A	267	LYS	1	0.816	0.915	27.688	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	268	ALA	0	0.026	0.007	25.706	0.001	0.001	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.877	-0.942	23.894	0.120	0.120	0.000	0.000	0.000	0.000
244	A	270	GLN	0	-0.021	-0.012	22.895	0.005	0.005	0.000	0.000	0.000	0.000
245	A	271	ILE	0	0.004	0.007	21.368	0.001	0.001	0.000	0.000	0.000	0.000
246	A	272	ARG	1	0.952	0.981	18.837	-0.177	-0.177	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.852	-0.902	17.998	0.175	0.175	0.000	0.000	0.000	0.000
248	A	274	PHE	0	0.013	0.007	17.758	0.006	0.006	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.046	-0.017	16.125	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	276	VAL	0	-0.009	-0.036	13.456	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.900	-0.940	13.455	0.438	0.438	0.000	0.000	0.000	0.000
252	A	278	ALA	0	-0.042	-0.002	12.762	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	279	ARG	1	0.822	0.893	14.863	-0.161	-0.161	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.025	0.017	18.434	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.010	0.015	20.741	0.011	0.011	0.000	0.000	0.000	0.000
256	A	282	SER	0	-0.063	-0.042	23.484	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.886	-0.920	27.120	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	284	ARG	1	1.000	0.966	29.176	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	285	PHE	0	-0.079	-0.035	25.946	0.002	0.002	0.000	0.000	0.000	0.000
260	A	286	SER	0	0.145	0.066	28.928	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	287	LEU	0	-0.023	-0.004	26.250	0.006	0.006	0.000	0.000	0.000	0.000
262	A	288	THR	0	0.013	-0.004	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	289	SER	0	-0.041	0.005	32.973	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	290	TRP	0	0.034	0.017	31.266	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)